5-bromo-6-[(2,2-difluorocyclopropyl)methoxy]-1,2,3,4-tetrahydroisoquinoline

C13H14BrF2NO — CID 118939081

IUPAC5-bromo-6-[(2,2-difluorocyclopropyl)methoxy]-1,2,3,4-tetrahydroisoquinoline
SMILESFC1(F)CC1COc1ccc2c(c1Br)CCNC2
InChIInChI=1S/C13H14BrF2NO/c14-12-10-3-4-17-6-8(10)1-2-11(12)18-7-9-5-13(9,15)16/h1-2,9,17H,3-7H2
InChIKeyMYWQBHIBMGSOOQ-UHFFFAOYSA-N
MW318.16 g/mol
LogP3.13
Rot. Bonds3

About 5-bromo-6-[(2,2-difluorocyclopropyl)methoxy]-1,2,3,4-tetrahydroisoquinoline

5-bromo-6-[(2,2-difluorocyclopropyl)methoxy]-1,2,3,4-tetrahydroisoquinoline (PubChem CID 118939081) has the molecular formula C13H14BrF2NO and a molecular weight of 318.16 g/mol. Its IUPAC name is 5-bromo-6-[(2,2-difluorocyclopropyl)methoxy]-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name5-bromo-6-[(2,2-difluorocyclopropyl)methoxy]-1,2,3,4-tetrahydroisoquinoline
PubChem CID118939081
Molecular FormulaC13H14BrF2NO
Molecular Weight318.16 g/mol
Exact Mass317.02
IUPAC Name5-bromo-6-[(2,2-difluorocyclopropyl)methoxy]-1,2,3,4-tetrahydroisoquinoline
SMILESFC1(F)CC1COc1ccc2c(c1Br)CCNC2
InChIInChI=1S/C13H14BrF2NO/c14-12-10-3-4-17-6-8(10)1-2-11(12)18-7-9-5-13(9,15)16/h1-2,9,17H,3-7H2
InChIKeyMYWQBHIBMGSOOQ-UHFFFAOYSA-N
XLogP3.13
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.16
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-[(2,2-difluorocyclopropyl)methoxy]-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 5-bromo-6-[(2,2-difluorocyclopropyl)methoxy]-1,2,3,4-tetrahydroisoquinoline (CID 118939081) is 5-bromo-6-[(2,2-difluorocyclopropyl)methoxy]-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 5-bromo-6-[(2,2-difluorocyclopropyl)methoxy]-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 5-bromo-6-[(2,2-difluorocyclopropyl)methoxy]-1,2,3,4-tetrahydroisoquinoline is FC1(F)CC1COc1ccc2c(c1Br)CCNC2.
What is the InChIKey of 5-bromo-6-[(2,2-difluorocyclopropyl)methoxy]-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is MYWQBHIBMGSOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrF2NO/c14-12-10-3-4-17-6-8(10)1-2-11(12)18-7-9-5-13(9,15)16/h1-2,9,17H,3-7H2.
What are the key properties of 5-bromo-6-[(2,2-difluorocyclopropyl)methoxy]-1,2,3,4-tetrahydroisoquinoline?
5-bromo-6-[(2,2-difluorocyclopropyl)methoxy]-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 318.16 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-[(2,2-difluorocyclopropyl)methoxy]-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 118939081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).